Crystal structure of N,N,N′,N′,N′′,N′′-hexa­methyl­guanidinium cyanate 1.5-hydrate

Acta Crystallographica Section E: Crystallographic Communications

Tiritiris, I.¹  Kantlehner, W.² 

[1] Fakultät Chemie/Organische Chemie, Hochschule Aalen, Beethovenstrasse 1, D-73430 Aalen, Germany

关键词: CRYSTAL STRUCTURE;    CYANATE;    HEXAMETHYLGUANIDINIUM;    SALT;    O-H...O HYDROGEN BONDS;    O-H...N HYDROGEN BONDS;   

DOI  :  10.1107/S2056989015024317

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

The title hydrated salt, C7H18N3+·OCN−.1.5H2O, was synthesized starting from N,N,N′,N′,N′′,N′′-hexa­methyl­guanidinium chloride by a twofold anion-exchange reaction. The asymmetric unit contains two cations, two cyanate anions and three water mol­ecules. One cation shows orientational disorder and two sets of N-atom positions were found related by a 60° rotation, with an occupancy ratio of 0.852 (6):0.148 (6). The C—N bond lengths in both guanidin­ium ions range from 1.329 (2) to 1.358 (10) Å, indicating double-bond character, pointing towards charge delocalization within the NCN planes. Strong O—H⋯N hydrogen bonds between the crystal water mol­ecules and the cyanate ions and strong O—H⋯O hydrogen bonds between the water mol­ecules are present, resulting in a two-dimensional hydrogen bonded network running parallel to the (001) plane. The hexa­methyl­guanidinium ions are packed in between the layers built up by water mol­ecules and cyanate ions.

【 授权许可】

CC BY